1-[(2-fluorophenyl)methyl]-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 657629
• 分子式: C18H23FN4S
• 平均质量: 346.4654232
• 单一同位素质量: 346.16274598
• SMILES: c1(ncc(cn1)CNC1CN(Cc2c(F)cccc2)CCC1)SC
• Canonical SMILES: CSc1ncc(cn1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4S/c1-24-18-21-10-14(11-22-18)9-20-16-6-4-8-23(13-16)12-15-5-2-3-7-17(15)19/h2-3,5,7,10-11,16,20H,4,6,8-9,12-13H2,1H3
• InChIKey: NIIUUPPOUQKFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05694002
• LogD (pH = 7.4): 1.8264139
• Log P: 3.2664716
• 摩尔折射率: 98.7345 cm^3
• 极化性: 37.90808 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.12
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5